Information card for entry 7049602

Structure parameters

• Formula: C86 H92 Fe2 N14 O14
• Calculated formula: C86 H92 Fe2 N14 O14
• Title of publication: Equatorial ligand plane perturbations lead to a spin-state change in an iron(iii) porphyrin dimer.
• Authors of publication: Khan, Firoz Shah Tuglak; Shah, Syed Jehanger; Bhowmik, Susovan; Reinhard, Fabián G Cantú; Sainna, Mala A.; de Visser, Sam P.; Rath, Sankar Prasad
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 6353 - 6357
• a: 12.077 ± 0.005 Å
• b: 13.443 ± 0.005 Å
• c: 14.103 ± 0.005 Å
• α: 62.358 ± 0.005°
• β: 74.156 ± 0.005°
• γ: 72.733 ± 0.005°
• Cell volume: 1912 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No